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	hartrees
Energy at 0K	-261.631778
Energy at 298.15K	-261.633170
HF Energy	-261.631778
Nuclear repulsion energy	161.688541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3088	0.00
2	A_g	2284	2213	0.00
3	A_g	1649	1597	0.00
4	A_g	1354	1312	0.00
5	A_g	1026	994	0.00
6	A_g	561	544	0.00
7	A_g	293	284	0.00
8	A_u	993	962	71.86
9	A_u	652	632	0.59
10	A_u	137	133	10.91
11	B_g	910	881	0.00
12	B_g	463	448	0.00
13	B_u	3197	3097	3.24
14	B_u	2303	2231	0.67
15	B_u	1333	1291	3.27
16	B_u	1025	993	8.14
17	B_u	587	569	2.30
18	B_u	150	146	13.48

Atom	x (Å)	y (Å)
C1	-0.334	0.588
C2	0.334	-0.588
C3	0.334	1.838
C4	-0.334	-1.838
N5	0.872	2.880
N6	-0.872	-2.880
H7	-1.420	0.609
H8	1.420	-0.609

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3516	1.4175	2.4254	2.5902	3.5089	1.0866	2.1237
C2	1.3516		2.4254	1.4175	3.5089	2.5902	2.1237	1.0866
C3	1.4175	2.4254		3.7359	1.1727	4.8695	2.1416	2.6776
C4	2.4254	1.4175	3.7359		4.8695	1.1727	2.6776	2.1416
N5	2.5902	3.5089	1.1727	4.8695		6.0180	3.2263	3.5322
N6	3.5089	2.5902	4.8695	1.1727	6.0180		3.5322	3.2263
H7	1.0866	2.1237	2.1416	2.6776	3.2263	3.5322		3.0911
H8	2.1237	1.0866	2.6776	2.1416	3.5322	3.2263	3.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.282	C1	C2	H8	120.765
C1	C3	N5	179.195	C2	C1	C3	122.282
C2	C1	H7	120.765	C2	C4	N6	179.195
C3	C1	H7	116.953	C4	C2	H8	116.953

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	C	0.324
4	C	0.324
5	N	-0.469
6	N	-0.469
7	H	0.292
8	H	0.292

	x	y	z
x	5.053	2.037	0.000
y	2.037	13.238	0.000
z	0.000	0.000	2.383

<r²>	203.460
(<r²>)^1/2	14.264

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)